Thiamiprine

C₉H₈N₈O₂S — CID 3379405

About Thiamiprine

Thiamiprine (PubChem CID 3379405) has the molecular formula C₉H₈N₈O₂S and a molecular weight of 292.28 g/mol. Its IUPAC name is 6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-7H-purin-2-amine.

Molecular Properties

• Compound Name: Thiamiprine
• PubChem CID: 3379405
• Molecular Formula: C₉H₈N₈O₂S
• Molecular Weight: 292.28 g/mol
• Exact Mass: 292.05
• IUPAC Name: 6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-7H-purin-2-amine
• SMILES: Cn1cnc([N+](=O)[O-])c1Sc1nc(N)nc2nc[nH]c12
• InChI: InChI=1S/C9H8N8O2S/c1-16-3-13-6(17(18)19)8(16)20-7-4-5(12-2-11-4)14-9(10)15-7/h2-3H,1H3,(H3,10,11,12,14,15)
• InChIKey: YFTWHEBLORWGNI-UHFFFAOYSA-N
• XLogP: 0.73
• TPSA: 141.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	292.28
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Thiamiprine?

The IUPAC name of Thiamiprine (CID 3379405) is 6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-7H-purin-2-amine.

What is the SMILES notation for Thiamiprine?

The canonical SMILES for Thiamiprine is Cn1cnc([N+](=O)[O-])c1Sc1nc(N)nc2nc[nH]c12.

What is the InChIKey of Thiamiprine?

The InChIKey is YFTWHEBLORWGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N8O2S/c1-16-3-13-6(17(18)19)8(16)20-7-4-5(12-2-11-4)14-9(10)15-7/h2-3H,1H3,(H3,10,11,12,14,15).

What are the key properties of Thiamiprine?

Thiamiprine has a molecular weight of 292.28 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Thiamiprine is sourced from PubChem (CID 3379405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3379405 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3596 — approved-drug record (CC BY-SA 4.0)

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